Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: LMS_A_7(1OBC) / Model_13(1OBC/A) = [6.3]	Download	699.67	22.46	MTISHIDPEYQANTIEPSVQQDWENRKVFKVADTVEGKHRYILSMFPYPSGKLHMGHVRNYTIGDVISRFYRLKGETVLQPMGWDAFGLPAENAAIAHKVAPAKWTFENIAYMRDQLKKLGLSVDWDREFATCTPEYYHWEQWLFVQLYKKGLIYRKLSTVNWDPVDQTVLANEQVENGRGWRSGALVEKRDIPMYYFRITDYAQELLDDLDTLQDGWPQQVLTMQRNWIGRSTGMEITFPSANTEIYADGLTVYTTRADTLMGVTYVAVAAEHPLALKAAENNPELAAFIEECRIGSVAEADLATAEKKGMATGLFVKHPVTGEELPVWIANYVLMSYGSGAVMAVPAHDERDFEFANKFNLPIKQVIDAKGADDADYSATEWQEWYGSKEGKLVNSGEFDGLEFQAAFDAFLAKLEPQGLANSKVQFRLRDWGVSRQRYWGCPIPMINCDTCGQVTVPEDQLPVVLPTDVVPDGSGNPLNKMPEFYETKCPCCGGDARRETDTLDTFVESSWYYARYASPDFTGGIVKPEAAKNWLPVNQYIGGVEHAILHLLYARFFHKLMHDEGVVQGNEPFTNLLTQGMVLADTFYREAENGKKTWFNPANIELERDEKGRIISAKYSGDGQEVIIGGQEKMSKSKNNGIDPQAIIDQYGADTARVFMMFAAPPDQSLEWSDAGVEGANRFLKRVWRLVASFLEKGNSATAIDKANLSKDAQDLRRKTHETIQKVSDDIERRHAFNTAIAALMELLNASNKFEAKDDNDVAVEREAITTLLTLLAPFAPHLSQTLLAQFGTDLTEATFPEVDASALTRNTQTIVVQVNGKLRGKLEVSVDISKDELLAQAKALPEVQQFLTGPTKKEIVVPNKLVNLVV
Consensus [pKd Mean = 6.30]	-	699 (s=0)	22 (s=0)	MTISHIDPEYQANTIEPSVQQDWENRKVFKVADTVEGKHRYILSMFPYPSGKLHMGHVRNYTIGDVISRFYRLKGETVLQPMGWDAFGLPAENAAIAHKVAPAKWTFENIAYMRDQLKKLGLSVDWDREFATCTPEYYHWEQWLFVQLYKKGLIYRKLSTVNWDPVDQTVLANEQVENGRGWRSGALVEKRDIPMYYFRITDYAQELLDDLDTLQDGWPQQVLTMQRNWIGRSTGMEITFPSANTEIYADGLTVYTTRADTLMGVTYVAVAAEHPLALKAAENNPELAAFIEECRIGSVAEADLATAEKKGMATGLFVKHPVTGEELPVWIANYVLMSYGSGAVMAVPAHDERDFEFANKFNLPIKQVIDAKGADDADYSATEWQEWYGSKEGKLVNSGEFDGLEFQAAFDAFLAKLEPQGLANSKVQFRLRDWGVSRQRYWGCPIPMINCDTCGQVTVPEDQLPVVLPTDVVPDGSGNPLNKMPEFYETKCPCCGGDARRETDTLDTFVESSWYYARYASPDFTGGIVKPEAAKNWLPVNQYIGGVEHAILHLLYARFFHKLMHDEGVVQGNEPFTNLLTQGMVLADTFYREAENGKKTWFNPANIELERDEKGRIISAKYSGDGQEVIIGGQEKMSKSKNNGIDPQAIIDQYGADTARVFMMFAAPPDQSLEWSDAGVEGANRFLKRVWRLVASFLEKGNSATAIDKANLSKDAQDLRRKTHETIQKVSDDIERRHAFNTAIAALMELLNASNKFEAKDDNDVAVEREAITTLLTLLAPFAPHLSQTLLAQFGTDLTEATFPEVDASALTRNTQTIVVQVNGKLRGKLEVSVDISKDELLAQAKALPEVQQFLTGPTKKEIVVPNKLVNLVV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	45	SD	5	1	2[O], 3[C],
MET	45	C	5	1	1[N], 1[O], 3[C],
MET	45	O	9	1	1[S], 4[O], 1[N], 3[C],
MET	45	N	3	1	1[O], 2[C],
MET	45	CA	4	1	1[O], 3[C],
MET	45	CG	3	1	1[O], 2[C],
MET	45	CE	1	1	1[O],
MET	45	CB	8	1	4[C], 3[O], 1[N],
PHE	46	O	6	1	2[C], 2[O], 1[N], 1[S],
PHE	46	N	1	1	1[C],
PHE	46	CA	1	1	1[C],
PHE	46	C	6	1	1[S], 2[C], 1[N], 2[O],
PRO	47	CA	7	1	2[C], 3[O], 1[N], 1[S],
PRO	47	C	6	1	1[N], 3[O], 1[C], 1[S],
PRO	47	CB	7	1	2[C], 3[O], 1[N], 1[S],
PRO	47	O	3	1	1[N], 1[O], 1[S],
PRO	47	CD	3	1	1[N], 1[O], 1[C],
PRO	47	CG	4	1	1[S], 1[O], 1[N], 1[C],
PRO	47	N	6	1	1[N], 2[O], 2[C], 1[S],
TYR	48	CG	4	1	1[S], 2[O], 1[N],
TYR	48	CD1	4	1	2[O], 1[N], 1[S],
TYR	48	CB	4	1	2[O], 1[N], 1[S],
TYR	48	CE2	5	1	1[S], 1[N], 3[O],
TYR	48	CD2	5	1	3[O], 1[N], 1[S],
TYR	48	N	6	1	1[S], 3[O], 1[N], 1[C],
TYR	48	C	3	1	1[N], 1[O], 1[S],
TYR	48	CA	4	1	1[S], 2[O], 1[N],
TYR	48	CZ	3	1	1[S], 1[O], 1[N],
TYR	48	O	4	1	2[O], 1[N], 1[S],
TYR	48	CE1	1	1	1[N],
PRO	49	N	1	1	1[O],
SER	50	OG	2	1	2[O],
LEU	53	CD2	1	1	1[O],
HIS	54	NE2	5	1	2[N], 3[C],
HIS	54	CD2	2	1	2[N],
HIS	54	CE1	8	1	4[C], 4[N],
HIS	54	ND1	6	1	3[N], 3[C],
HIS	54	CG	2	1	2[N],
MET	55	O	3	1	1[N], 2[C],
MET	55	C	3	1	1[C], 2[N],
GLY	56	N	8	1	4[C], 4[N],
GLY	56	O	12	1	5[N], 1[O], 6[C],
GLY	56	C	12	1	6[C], 1[O], 5[N],
GLY	56	CA	10	1	5[N], 5[C],
HIS	57	ND1	6	1	2[N], 2[O], 2[C],
HIS	57	CA	13	1	8[C], 1[O], 4[N],
HIS	57	O	6	1	2[N], 1[O], 3[C],
HIS	57	C	8	1	2[N], 1[O], 5[C],
HIS	57	CD2	15	1	8[C], 4[O], 2[N], 1[S],
HIS	57	NE2	13	1	6[C], 4[O], 2[N], 1[S],
HIS	57	CB	9	1	2[N], 1[O], 6[C],
HIS	57	N	12	1	6[C], 1[O], 5[N],
HIS	57	CG	12	1	2[N], 3[O], 6[C], 1[S],
HIS	57	CE1	8	1	2[C], 3[O], 2[N], 1[S],
ARG	59	CA	1	1	1[C],
ARG	59	CB	3	1	2[N], 1[C],
ARG	59	C	1	1	1[N],
ARG	59	N	2	1	1[C], 1[N],
ARG	59	CG	3	1	1[C], 2[N],
ASN	60	ND2	5	1	3[C], 2[O],
ASN	60	OD1	12	1	2[N], 4[O], 6[C],
ASN	60	CA	4	1	2[C], 1[O], 1[N],
ASN	60	CB	12	1	7[C], 3[O], 2[N],
ASN	60	CG	11	1	2[N], 3[O], 6[C],
ASN	60	N	5	1	3[C], 1[O], 1[N],
TYR	61	CE1	5	1	3[C], 2[O],
TYR	61	CZ	8	1	4[C], 4[O],
TYR	61	CE2	3	1	2[C], 1[O],
TYR	61	CD2	1	1	1[O],
TYR	61	CD1	2	1	1[C], 1[O],
ASP	85	OD2	1	1	1[N],
ASP	85	CB	1	1	1[N],
ILE	544	C	1	1	1[O],
ILE	544	O	1	1	1[O],
GLY	545	C	5	1	3[C], 2[O],
GLY	545	N	1	1	1[O],
GLY	545	CA	6	1	4[C], 2[O],
GLY	545	O	2	1	2[O],
GLY	546	CA	5	1	3[C], 2[O],
GLY	546	C	4	1	2[C], 2[O],
GLY	546	O	2	1	2[O],
GLY	546	N	7	1	4[C], 3[O],
VAL	547	N	1	1	1[O],
GLU	548	OE1	5	1	2[O], 3[C],
GLU	548	CD	5	1	3[C], 2[O],
GLU	548	CG	2	1	1[C], 1[O],
GLU	548	OE2	14	1	1[N], 5[O], 7[C], 1[S],
HIS	549	CD2	5	1	1[N], 2[O], 2[C],
HIS	549	CE1	1	1	1[N],
HIS	549	NE2	8	1	1[N], 4[O], 2[C], 1[S],
GLN	582	C	2	1	1[N], 1[C],
GLN	582	O	3	1	1[N], 1[O], 1[C],
GLN	582	CG	7	1	2[N], 2[O], 3[C],
GLN	582	CB	2	1	1[C], 1[N],
GLN	582	OE1	7	1	4[C], 2[O], 1[N],
GLN	582	CD	10	1	2[N], 3[O], 5[C],
GLN	582	NE2	15	1	9[C], 3[O], 3[N],
GLY	583	N	1	1	1[C],
GLY	583	C	3	1	2[N], 1[C],
GLY	583	CA	1	1	1[C],
GLY	583	O	5	1	3[C], 2[N],
MET	584	CB	7	1	4[C], 3[N],
MET	584	C	6	1	3[C], 3[N],
MET	584	SD	13	1	5[N], 1[O], 7[C],
MET	584	N	4	1	2[N], 2[C],
MET	584	CA	7	1	4[C], 3[N],
MET	584	CG	7	1	3[N], 4[C],
MET	584	CE	13	1	5[N], 1[O], 7[C],
MET	584	O	4	1	2[N], 2[C],
VAL	585	CA	5	1	2[N], 3[C],
VAL	585	O	5	1	3[C], 2[N],
VAL	585	N	7	1	4[C], 3[N],
VAL	585	CB	6	1	3[C], 3[N],
VAL	585	C	4	1	2[N], 2[C],
VAL	585	CG1	3	1	1[C], 2[N],
VAL	585	CG2	6	1	3[N], 3[C],
LEU	586	N	2	1	2[N],
LYS	636	CB	1	1	1[N],
LYS	636	C	1	1	1[N],
LYS	636	CE	9	1	4[N], 5[C],
LYS	636	NZ	8	1	3[N], 1[O], 4[C],
LYS	636	CA	1	1	1[N],
LYS	636	CD	4	1	2[N], 2[C],
LYS	636	CG	5	1	3[N], 2[C],
LYS	636	O	1	1	1[N],
MET	637	CB	3	1	2[N], 1[C],
MET	637	CG	1	1	1[N],
MET	637	SD	1	1	1[N],
MET	637	CA	2	1	1[C], 1[N],
MET	637	C	4	1	2[C], 2[N],
MET	637	O	6	1	3[N], 3[C],
MET	637	N	3	1	2[N], 1[C],
SER	638	N	1	1	1[N],
SER	638	CB	1	1	1[N],
SER	638	CA	1	1	1[N],
LEU	673	CD2	1	1	1[N],
Total = 136


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.